Molecule

ID:72609

General Information
Structure
Loading...
Molecular Formula
C₂₁H₃₀ClNO
Molecular Mass
347.922
Exact Mass
347.20159227
Charge
0
InChI
InChI=1S/C21H29NO.ClH/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17;/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2;1H
InChIKey
RDNLAULGBSQZMP-UHFFFAOYSA-N
Canonic Smiles
OC(C1CC2CC1C=C2)(c1ccccc1)CCN1CCCCC1.Cl
Isomeric Smiles
c1cc(ccc1)C(CCN1CCCCC1)(C1C2C=CC(C2)C1)O.Cl
Calculated Properties
JChem
Acid pKa
13.820097
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.21261095
LogD (pH = 7.4)
1.6437268
Log P
3.5365074
Molar Refractivity
97.0158
Polarizability
37.70881
Polar Surface Area
23.47
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...